1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine

C17H27FN4 — CID 111232729

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCN1CCCCC1C)NCc1ccc(F)cc1
InChIInChI=1S/C17H27FN4/c1-14-5-3-4-11-22(14)12-10-20-17(19-2)21-13-15-6-8-16(18)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyLTYQTENCEVCKBV-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.37
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine

1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine (PubChem CID 111232729) has the molecular formula C17H27FN4 and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
PubChem CID111232729
Molecular FormulaC17H27FN4
Molecular Weight306.43 g/mol
Exact Mass306.22
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCN1CCCCC1C)NCc1ccc(F)cc1
InChIInChI=1S/C17H27FN4/c1-14-5-3-4-11-22(14)12-10-20-17(19-2)21-13-15-6-8-16(18)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyLTYQTENCEVCKBV-UHFFFAOYSA-N
XLogP2.37
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111797054
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111396124
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111370535
N,N-dimethyl-4-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111371487
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111371039
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111171361
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111264459
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111200340
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556045
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111340304
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568817

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine (CID 111232729) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine is C/N=C(\NCCN1CCCCC1C)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine?
The InChIKey is LTYQTENCEVCKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4/c1-14-5-3-4-11-22(14)12-10-20-17(19-2)21-13-15-6-8-16(18)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine has a molecular weight of 306.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111232729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).